Geometric, stability, and electronic properties of gold-doped Pd clusters (Pd n Au, n = 3~20)

  • Hao Huan
  • Yan Chen
  • Tao Wang
  • Xiang Ye
  • Xiao Gu
Research Paper


The structure, stability, and electronic properties of Pd n Au (n = 3~20) clusters are studied by density functional theory. The results show that the clusters studied here prefer three-dimensional structures even with very small atom number. It is found that the binding energies of Pd n Au clusters are higher than the corresponding pure Pd n clusters with the same atom number. Most Pd n Au clusters studied here are magnetic with magnetic moments ranging from 1.0 to 7.0 μ B. The dissociation energies of Pd atoms are lower than the doped gold atom, that is the doped Au atom will increase the mother clusters stability and activity.


Nanoclusters Geometric structures Binding energy DFT 



This work is supported by Science and Technology Commission of Shanghai Municipality (No. 14ZR1431100) and the National Natural Science Foundation of China (No. 61404085).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

11051_2016_3666_MOESM1_ESM.docx (1.6 mb)
ESM 1 (DOCX 1606 kb)


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Copyright information

© Springer Science+Business Media Dordrecht 2016

Authors and Affiliations

  1. 1.Department of PhysicsShanghai Normal UniversityShanghaiPeople’s Republic of China
  2. 2.Department of Applied PhysicsChongqing UniversityChongqingPeople’s Republic of China

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